2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide

C24H35N5O2S — CID 46693936

About 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide

2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 46693936) has the molecular formula C24H35N5O2S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
• PubChem CID: 46693936
• Molecular Formula: C24H35N5O2S
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.25
• IUPAC Name: 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
• SMILES: CC1CCN(c2nnc(SCC(=O)Nc3cccc(C(C)C)c3)n2CC2CCCO2)CC1
• InChI: InChI=1S/C24H35N5O2S/c1-17(2)19-6-4-7-20(14-19)25-22(30)16-32-24-27-26-23(28-11-9-18(3)10-12-28)29(24)15-21-8-5-13-31-21/h4,6-7,14,17-18,21H,5,8-13,15-16H2,1-3H3,(H,25,30)
• InChIKey: POPOSQLPMOJMFU-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (CID 46693936) is 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is CC1CCN(c2nnc(SCC(=O)Nc3cccc(C(C)C)c3)n2CC2CCCO2)CC1.

What is the InChIKey of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?

The InChIKey is POPOSQLPMOJMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O2S/c1-17(2)19-6-4-7-20(14-19)25-22(30)16-32-24-27-26-23(28-11-9-18(3)10-12-28)29(24)15-21-8-5-13-31-21/h4,6-7,14,17-18,21H,5,8-13,15-16H2,1-3H3,(H,25,30).

What are the key properties of 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?

2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 457.64 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-methylpiperidin-1-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46693936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).